NATURE OF POLYETHYLENEIMINE-GLUCOSE OXIDASE INTERACTIONS

Beata  SZEFLER; Mircea V. DIUDEA; Ireneusz P.  GRUDZINSKI

Authors

Beata SZEFLER Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Bydgoszcz, Poland. Email: beatas@cm.umk.pl. https://orcid.org/0000-0001-8433-3520
Mircea V. DIUDEA Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca, Romania. Email: diudea@chem.ubbcluj.ro. https://orcid.org/0000-0003-2556-6329
Ireneusz P. GRUDZINSKI Department of Applied Toxicology, Faculty of Pharmacy, Medical University of Warsaw, Poland. Email: ireneusz.grudzinski@wum.edu.pl. https://orcid.org/0000-0002-6113-1771

Keywords:

PEI, 3QVR, Glucose oxidase (GOx), Docking, Molecular Dynamics

Abstract

The nature of interactions between Polyethylenimine and glucose oxidase 3QVR enzyme was studied by docking and Molecular dynamics procedures. The docking procedure evidenced two active sites, one located inside the enzyme body and the second at the enzyme surface. In view of deeply understand the interactions ligand – enzyme, a molecular dynamics study followed to the docking. This provided a detailed information on the type, intensity and frequency of these interactions.

References

C. Sittiwet, M. Srisa-ard and Y. Baimark, Polymer J., 2010, 5, 108.

T. Homma, T. Ichimura, M. Kondo, T. Kuwahara, M. Shimomura, Eur. Polymer J., 2014, 51,130.

M. Shimomura, N. Kojima, K. Oshima, T. Yamauchi, S. Miyauchi, Polymer J., 2001, 33, 629.

M. Poplawska, M. Bystrzejewski, I.P. Grudzinski, M.A. Cywinska, J. Ostapko, A. Cieszanowski, CARBON, 2014, 74, 180.

V.A. Karachevtsev, A.Y.U. Glamazda, E.S. Zarudnev, M.V. Karachevtsev, V.S. Leontiev, A.S. Linnik, O.S. Lytvyn, A.M. Plokhotnichenko, S.G. Stepanian, Ukr. J. Phys., 2012, 57, 700.

A. Kasprzak, M. Popławska, M. Bystrzejewski, O. Łabędź, I.P. Grudziński, Royal Soc. Chem. Adv., 2015, 5, 85556.

O. Trott, A.J. Olson, J. Comp. Chem., 2010, 31, 455.

O. Trott, A.J. Olson, J. Comput. Chem., 2010, 31, 455.

K. Dhananjayan, K. Kalathil, A. Sumathy, P. Sivanandy, Der Pharma Chemica, 2014, 6 (2), 378.

R. Abagyan, M. Totrov, Curr. Opin. Chem. Biol., 2001, 5, 375.

RCSB PDB, GOx - molecule of the month, May 2006.

C.I. Bayly, P. Cieplak, W.D. Cornell, P.A. Kollman, J. Phys. Chem., 1993, 97, 10269.

S.A. Adelman, J.D. Doll, J.Chem. Phys., 1976, 64(6), 2375.

J.P. Ryckaert, G. Ciccotti, H.J.C. Berendsen, J. Comput. Phys., 1977, 23(3), 327.

W. Humphrey, A. Dalke and K. Schulten, J. Molec. Graphics, 1996, 14, 33.

B.R. Miller, T.D. McGee, J.M. Swails, N. Homeyer, H. Gohlke, A.E. Roitberg, J. Chem. Theory. Comput., 2012, 8 (9), 3314.

D.A. Case, T.A. Darden, T.E. III Cheatham, C.L. Simmerling, J. Wang, R.E. Duke, R. Luo, R.C. Walker, W. Zhang, K.M. Merz, B. Roberts, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossváry, K.F. Wong, F. Paesani, J. Vanicek, J. Liu, X. Wu, S.R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M.J. Hsieh, G. Cui, D.R. Roe, D.H. Mathews, M.G. Seetin, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, and P.A. Kollman. AMBER 11, University of California, San Francisco, 2010.

G. Todde, S. Hovmoller, A. Laaksonen, F. Mocci, Proteins, 2014, 82, 353.